Mrv1652306242119503D 57 57 0 0 0 0 999 V2000 3.2261 -3.5686 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9919 -2.2083 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8782 -1.6081 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1468 -2.2464 0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9628 -1.6043 1.6652 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5225 -3.5015 0.4538 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 -1.5473 -0.4208 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5983 -0.2309 0.2150 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3285 0.5277 -0.0296 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4712 1.8433 0.7354 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9060 2.9838 -0.1324 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0101 4.2137 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0076 3.2150 -1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1771 2.6872 -0.6189 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8182 2.0602 1.4517 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7798 1.1303 0.8046 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9234 -0.1027 0.4535 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8278 -0.8900 1.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7094 -0.8029 -0.6395 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9431 -1.4205 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1195 -1.0721 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2981 -0.0693 -1.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3147 -1.7383 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4677 -1.4533 -0.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2235 -2.6867 0.9362 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3945 -4.3373 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1109 -3.4609 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 -3.8978 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6867 -0.6295 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4693 -3.7454 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 -1.4026 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9203 -2.2766 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7259 -0.2411 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.4148 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1934 0.7247 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2646 1.7574 1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0745 4.4857 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6349 4.0139 1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4513 5.0583 0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3117 4.2242 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0487 3.3073 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 2.5041 -2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3266 3.2846 -1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 1.7679 2.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1654 3.1134 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5464 0.8089 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2859 1.5220 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 -1.9482 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7604 -0.7709 2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0291 -0.4308 2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9911 -0.0606 -1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 -1.5676 -1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9367 -2.1844 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6488 -0.3546 -2.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3433 -0.1704 -2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2074 0.9697 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2659 -2.3884 1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 6 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 17 9 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 3 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 6 0 0 0 10 36 1 1 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 25 57 1 0 0 0 0 M END > NP0013824 > NP-MRD > [H]OC(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C(\[H])=C(\C(=O)O[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H] > InChI=1S/C20H32O5/c1-13(12-17(21)22)6-7-16-15(19(3,4)25)9-11-20(16,5)10-8-14(2)18(23)24/h8,12,15-16,25H,6-7,9-11H2,1-5H3,(H,21,22)(H,23,24)/b13-12+,14-8+/t15-,16+,20+/m0/s1 > KPQXJVQFJZUGRC-OYMROJHFSA-N > C20H32O5 > 352.471 > 352.22497413 > 5 > 57 > 39.860763839123365 > 1 > 3 > 0 > 1 > (2E)-5-[(1R,2S,5S)-2-[(2E)-3-carboxy-3-methylprop-2-en-1-yl]-5-(2-hydroxypropan-2-yl)-2-methylcyclopentyl]-3-methylpent-2-enoic acid > 3.46 > 3.8284304056666656 > -4.15 > 0 > 1 > -2 > 5.263473853611138 > 4.642769397921636 > -0.8403498387841525 > 94.83 > 98.39809999999999 > 8 > 1 > 2.47e-02 g/l > (2E)-5-[(1R,2S,5S)-2-[(2E)-3-carboxy-3-methylprop-2-en-1-yl]-5-(2-hydroxypropan-2-yl)-2-methylcyclopentyl]-3-methylpent-2-enoic acid > 0 > NP0013824 > Cystodienoic acid $$$$